Chemical Components in the PDB

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1XW : Summary

Code

1XW

One-letter code

X

Molecule name

(1aS,4S,6aR,7aS)-octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1aS,4S,6aR,7aS)-octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxylic acid
OpenEye OEToolkits 1.7.6 (1aS,4S,6aR,7aS)-1a,3,4,5,6,6a,7,7a-octahydro-1H-cyclopropa[3,4]pyrrolo[3,5-b]pyrazine-4-carboxylic acid

Formula

C9 H14 N2 O2

Formal charge

0

Molecular weight

182.22 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C3NCC1N(C2C(C1)C2)C3
SMILES CACTVS 3.385 OC(=O)[CH]1CN2[CH](CN1)C[CH]3C[CH]23
SMILES OpenEye OEToolkits 1.7.6 C1C2CC2N3C1CNC(C3)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1CN2[C@@H](CN1)C[C@@H]3C[C@H]23
Canonical SMILES OpenEye OEToolkits 1.7.6 C1[C@@H]2C[C@@H]2N3[C@H]1CN[C@@H](C3)C(=O)O

IUPAC InChI

InChI=1S/C9H14N2O2/c12-9(13)7-4-11-6(3-10-7)1-5-2-8(5)11/h5-8,10H,1-4H2,(H,12,13)/t5-,6-,7+,8+/m1/s1

IUPAC InChI key

RLXWDLCPQAWTPR-NGJRWZKOSA-N

Is part of

1Y0
1XW

wwPDB Information

Atom count

27 (13 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-30

Last modified at

2013-08-23

Status

Released

Obsoleted

Not Assigned